Detailed information for compound 1431638

Basic information

Technical information
  • TDR Targets ID: 1431638
  • Name: N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2- yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
  • MW: 294.373 | Formula: C13H18N4O2S
  • H donors: 1 H acceptors: 3 LogP: 1.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccco1)CSc1nnc(n1C)C(C)C
  • InChi: 1S/C13H18N4O2S/c1-9(2)12-15-16-13(17(12)3)20-8-11(18)14-7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,18)
  • InChiKey: KKRUWLZZRUTPKB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-furylmethyl)-2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
  • N-(2-furylmethyl)-2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)thio]acetamide
  • N-(furan-2-ylmethyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • N-Furan-2-ylmethyl-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
  • SMR000005318
  • ZINC01356055
  • ASN 05659704
  • MLS000029868

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0171 0.4435 0.4435
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0177 0.4727 0.4727
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0177 0.4727 0.4727
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0136 0.2774 0.2774
Echinococcus granulosus glutamate receptor 2 0.0131 0.2515 0.2515
Loa Loa (eye worm) glutamate receptor 1 0.0153 0.3593 0.3211
Echinococcus multilocularis glutamate receptor 2 0.0131 0.2515 0.2515
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0092 0.0623 0.5
Echinococcus granulosus glutamate receptor 1 0.009 0.0563 0.0563
Echinococcus multilocularis glutamate receptor 2 0.0177 0.4727 0.4727
Echinococcus multilocularis nmda type glutamate receptor 0.0137 0.2834 0.2834
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0119 0.1953 0.1953
Schistosoma mansoni glutamate receptor NMDA 0.0122 0.2078 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0092 0.0623 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0119 0.1953 0.1953
Echinococcus granulosus glutamate receptor 4 0.009 0.0563 0.0563
Schistosoma mansoni glutamate receptor kainate 0.0096 0.0819 0.2707
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0119 0.1953 0.1953
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0119 0.1953 0.1953
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0119 0.1953 0.1953
Chlamydia trachomatis glutamine binding protein 0.0092 0.0623 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0092 0.0623 0.5
Echinococcus multilocularis glutamate receptor 2 0.0153 0.3593 0.3593
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0122 0.2078 0.2078
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0092 0.0623 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.0122 0.2078 0.2078
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0119 0.1953 0.1953
Echinococcus granulosus glutamate receptor 2 0.0177 0.4727 0.4727
Echinococcus granulosus glutamate receptor subunit protein glur 0.0136 0.2774 0.2774
Schistosoma mansoni glutamate receptor kainate 0.0096 0.0819 0.2707
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0092 0.0623 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0137 0.2834 0.2834
Echinococcus multilocularis glutamate receptor 4 0.009 0.0563 0.0563

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.4467 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.